1-methyl-4-[(3-methylpyrrolidin-2-yl)methyl]-1,4-diazepane

C12H25N3 — CID 102775567

IUPAC1-methyl-4-[(3-methylpyrrolidin-2-yl)methyl]-1,4-diazepane
SMILESCC1CCNC1CN1CCCN(C)CC1
InChIInChI=1S/C12H25N3/c1-11-4-5-13-12(11)10-15-7-3-6-14(2)8-9-15/h11-13H,3-10H2,1-2H3
InChIKeySLPBNJQGIRZKCD-UHFFFAOYSA-N
MW211.35 g/mol
LogP0.62
Rot. Bonds2

About 1-methyl-4-[(3-methylpyrrolidin-2-yl)methyl]-1,4-diazepane

1-methyl-4-[(3-methylpyrrolidin-2-yl)methyl]-1,4-diazepane (PubChem CID 102775567) has the molecular formula C12H25N3 and a molecular weight of 211.35 g/mol. Its IUPAC name is 1-methyl-4-[(3-methylpyrrolidin-2-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-[(3-methylpyrrolidin-2-yl)methyl]-1,4-diazepane
PubChem CID102775567
Molecular FormulaC12H25N3
Molecular Weight211.35 g/mol
Exact Mass211.20
IUPAC Name1-methyl-4-[(3-methylpyrrolidin-2-yl)methyl]-1,4-diazepane
SMILESCC1CCNC1CN1CCCN(C)CC1
InChIInChI=1S/C12H25N3/c1-11-4-5-13-12(11)10-15-7-3-6-14(2)8-9-15/h11-13H,3-10H2,1-2H3
InChIKeySLPBNJQGIRZKCD-UHFFFAOYSA-N
XLogP0.62
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-methylpyrrolidin-2-yl)ethyl]piperidine
CID 5042776
1-[(3-methylpyrrolidin-2-yl)methyl]-4-propylpiperidine
CID 102775923
1-[(3-methylpyrrolidin-2-yl)methyl]-2,5-dihydropyrrole
CID 126996409
4-[(3-methylpiperidin-2-yl)methyl]-1,4-thiazepane 1,1-dioxide
CID 114083506
2,6-dimethyl-4-[(3-methylpyrrolidin-2-yl)methyl]thiomorpholine
CID 102776044
N-methyl-1-(1-methylpyrrolidin-2-yl)-N-[(3-methylpyrrolidin-2-yl)methyl]methanamine
CID 102776104
2-[(3-methylpyrrolidin-2-yl)methyl]-2-azaspiro[4.5]decane
CID 114279344
N,N-dimethyl-1-[1-[(3-methylpiperidin-2-yl)methyl]piperidin-4-yl]methanamine
CID 107069105
3-[(3-methylpiperidin-2-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 107069314
2-[(4-methyl-1,4-diazepan-1-yl)methyl]cyclopentan-1-ol
CID 62610755
1-(2-fluorophenyl)-4-[(3-methylpyrrolidin-2-yl)methyl]piperazine
CID 102775666
N-methyl-1-(1-methylpyrrolidin-3-yl)-N-[(3-methylpyrrolidin-2-yl)methyl]methanamine
CID 102776007

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(3-methylpyrrolidin-2-yl)methyl]-1,4-diazepane?
The IUPAC name of 1-methyl-4-[(3-methylpyrrolidin-2-yl)methyl]-1,4-diazepane (CID 102775567) is 1-methyl-4-[(3-methylpyrrolidin-2-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-[(3-methylpyrrolidin-2-yl)methyl]-1,4-diazepane?
The canonical SMILES for 1-methyl-4-[(3-methylpyrrolidin-2-yl)methyl]-1,4-diazepane is CC1CCNC1CN1CCCN(C)CC1.
What is the InChIKey of 1-methyl-4-[(3-methylpyrrolidin-2-yl)methyl]-1,4-diazepane?
The InChIKey is SLPBNJQGIRZKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3/c1-11-4-5-13-12(11)10-15-7-3-6-14(2)8-9-15/h11-13H,3-10H2,1-2H3.
What are the key properties of 1-methyl-4-[(3-methylpyrrolidin-2-yl)methyl]-1,4-diazepane?
1-methyl-4-[(3-methylpyrrolidin-2-yl)methyl]-1,4-diazepane has a molecular weight of 211.35 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(3-methylpyrrolidin-2-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 102775567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).